propka_summary
Parse PROPKA .pka output for pI, pKa extremes, residue counts, and protonation flags (HIS near pH 7, raised acids) to guide pdb2gmx protonation decisions.
Instructions
Parse a PROPKA .pka output: pI, per-residue-type counts, pKa extremes, and protonation-state concerns (HIS near pH 7, raised acids, CYS 99.99 disulfide markers) - exactly the decisions pdb2gmx protonation needs.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| pka_path | Yes |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| result | Yes |